Materials Data on Rb6Ta4S25 by Materials Project

Abstract

Rb6Ta4S25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.56–3.99 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.55–3.97 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.69 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to ten S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–4.02 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.74 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.45–3.70 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.95 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.90 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.71 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.57–3.97 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.04- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.86 Å. There are eight inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.96 Å. In the third Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fourth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.97 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.23–2.95 Å. In the sixth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.26–2.88 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.04- atoms. There are a spread of Ta–S bond distances ranging from 2.25–2.88 Å. There are fifty inequivalent S+1.04- sites. In the first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the third S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the fourth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the tenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eleventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the twelfth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the fourteenth S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the fifteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, two Ta5+, and one S+1.04- atom. In the sixteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the seventeenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.10 Å. In the eighteenth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the nineteenth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twentieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the twenty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-second S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the twenty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the twenty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. The S–S bond length is 2.06 Å. In the twenty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the twenty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the twenty-eighth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. There are one shorter (2.06 Å) and one longer (2.10 Å) S–S bond lengths. In the twenty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the thirtieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-first S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. The S–S bond length is 2.11 Å. In the thirty-second S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-third S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the thirty-fourth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-fifth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the thirty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the thirty-seventh S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the thirty-eighth S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. In the thirty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fortieth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. The S–S bond length is 2.08 Å. In the forty-first S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to four Rb1+ and one Ta5+ atom. In the forty-second S+1.04- site, S+1.04- is bonded in a water-like geometry to two S+1.04- atoms. The S–S bond length is 2.06 Å. In the forty-third S+1.04- site, S+1.04- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.04- atom. In the forty-fourth S+1.04- site, S+1.04- is bonded in a 4-coordinate geometry to two Rb1+ and two S+1.04- atoms. In the forty-fifth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the forty-sixth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+, one Ta5+, and one S+1.04- atom. In the forty-seventh S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to three Rb1+ and one Ta5+ atom. In the forty-eighth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom. In the forty-ninth S+1.04- site, S+1.04- is bonded in a 1-coordinate geometry to two Rb1+, one Ta5+, and one S+1.04- atom. In the fiftieth S+1.04- site, S+1.04- is bonded in a distorted single-bond geometry to three Rb1+ and one Ta5+ atom.